RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0109594
RefMet name	Gymnodimine
Systematic name	5-{19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl}-3-methyl-2,5-dihydrofuran-2-one
Synonyms	PubChem Synonyms
Exact mass	507.334859 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C32H45NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49352 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19 )36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8+,20-17+
InChIKey	DVXZVCNEGRKLMW-DCJZOFSYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C/1=C\CCC2=NCCCC32CCC(=C(C)C3/C=C(\C)/C(CCC2CC(C)C1O2)O)C1C=C(C)C(=O)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Hydropyridines
Sub Class	Hydropyridines
Distribution of Gymnodimine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Gymnodimine
External Links
Pubchem CID	118701013
ChEBI ID	144404
KEGG ID	C20025
HMDB ID	HMDB0041430
Chemspider ID	8611700
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)